propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C21H24ClFN6O2 — CID 67285114

IUPACpropan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H24ClFN6O2/c1-12(2)31-21(30)29-5-3-4-13(11-29)7-24-20-17(23)10-27-19(28-20)16-9-26-18-15(16)6-14(22)8-25-18/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,25,26)(H,24,27,28)/t13-/m0/s1
InChIKeyLPWHESYICPUVPR-ZDUSSCGKSA-N
MW446.91 g/mol
LogP4.48
Rot. Bonds5

About propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 67285114) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID67285114
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Namepropan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H24ClFN6O2/c1-12(2)31-21(30)29-5-3-4-13(11-29)7-24-20-17(23)10-27-19(28-20)16-9-26-18-15(16)6-14(22)8-25-18/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,25,26)(H,24,27,28)/t13-/m0/s1
InChIKeyLPWHESYICPUVPR-ZDUSSCGKSA-N
XLogP4.48
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 67285114) is propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LPWHESYICPUVPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-12(2)31-21(30)29-5-3-4-13(11-29)7-24-20-17(23)10-27-19(28-20)16-9-26-18-15(16)6-14(22)8-25-18/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,25,26)(H,24,27,28)/t13-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67285114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).